## I.B.3. (II.A.2.) |

Other names |
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1,3-Dioxacyclopentane; 1,3-Dioxolan; 1,3-Dioxolane; 1,3-Dioxole, dihydro-; Dioxolan; Dioxolane; Ethylene glycol, formal; Formal glycol; Glycolformal; |

INChI |
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InChI=1/C3H6O2/c1-2-5-3-4-1/h1-3H2 |

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property | Experiment | Calculated | Comparison | |
---|---|---|---|---|

Energies Entropies |
Enthalpy 298.15K | x | ||

Enthalpy 0K | x | |||

Energy 0K | 227 | |||

Energy 298.15K | 195 | |||

Atomization Enthalpy 298.15K | x | 186 | x | |

Atomization Enthalpy 0K | x | 188 | x | |

Entropy (298.15K) | x | 178 | x | |

Entropy at any temperature | 178 | |||

Integrated Heat Capacity | x | 178 | x | |

Heat Capacity (Cp) | x | 178 | x | |

Nuclear Repulsion Energy | 219 | |||

HOMO-LUMO Energies | 209 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 191 | ||

Internal Coordinates | x | 0 | x | |

Products of moments of inertia | x | 205 | x | |

Rotational Constants | x | 212 | x | |

Point Group | 214 | |||

Vibrations | Vibrational Frequencies | x | 211 | x |

Vibrational Intensities | 210 | |||

Zero-point energies | 211 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 159 | ||

Dipole | 161 | |||

Quadrupole | 154 | |||

Polarizability | 166 | |||

Other results | Spin | 0 | ||

Number of basis functions | 7 | |||

Diagnostics | 4 | |||

Conformations | 3 | x |